3-[(2-methylpropyl)amino]propanoic acid

• ChemBase ID: 265080
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(=O)(CCNCC(C)C)O
• Canonical SMILES: CC(CNCCC(=O)O)C
• InChI: InChI=1S/C7H15NO2/c1-6(2)5-8-4-3-7(9)10/h6,8H,3-5H2,1-2H3,(H,9,10)
• InChIKey: PASDZZOUMVZKBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylpropyl)amino]propanoic acid
• IUPAC Traditional name: 3-[(2-methylpropyl)amino]propanoic acid
• Synonyms: 3-[(2-methylpropyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD08445091
• PubChem SID: 164320990
• PubChem CID: 16228510

CALCULATED PROPERTIES

• Acid pKa: 4.184842
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7218823
• LogD (pH = 7.4): -1.7053427
• Log P: -1.7055415
• Molar Refractivity: 39.2216 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.382

Product Information

• Purity: 95%